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- ChemComp-ILD: (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: ILD
NameName: (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

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Chemical information

Composition
Formula: C29H43NO6 / Number of atoms: 79 / Formula weight: 501.655 / Formal charge: 0
Others

3rga

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ILD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RGA
History
Create componentApr 13, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C2OC(c1ccccc1)C(N2C(=O)C(C4OC(C3OC(CC3)(C(O)C)CC)(CC)CC4C)CC)C
CACTVS 3.370CC[CH]([CH]1O[C](CC)(C[CH]1C)[CH]2CC[C](CC)(O2)[CH](C)O)C(=O)N3[CH](C)[CH](OC3=O)c4ccccc4
OpenEye OEToolkits 1.7.0CCC(C1C(CC(O1)(CC)C2CCC(O2)(CC)C(C)O)C)C(=O)N3C(C(OC3=O)c4ccccc4)C

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SMILES CANONICAL

CACTVS 3.370CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@@](CC)(O2)[C@H](C)O)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4
OpenEye OEToolkits 1.7.0CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]2CC[C@](O2)(CC)[C@H](C)O)C)C(=O)N3[C@@H]([C@@H](OC3=O)c4ccccc4)C

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InChI

InChI 1.03InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24-18(4)17-29(9-3,36-24)23-15-16-28(8-2,35-23)20(6)31/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20-,22+,23+,24-,25+,28+,29-/m0/s1

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InChIKey

InChI 1.03SYWOXCFBKCIFEM-VTYWIBJUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
OpenEye OEToolkits 1.7.0(4R,5S)-3-[(2R)-2-[(2S,3S,5S)-5-ethyl-5-[(2R,5R)-5-ethyl-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-3-methyl-oxolan-2-yl]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

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PDB entries

Showing all 1 items

PDB-3rga:
Crystal structure of epoxide hydrolase for polyether lasalocid A biosynthesis

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